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We use a variety of experimental and simulation tools
to investigate nanoporous systems, including the following:
Quantum Chemical Calculations
- Density functional methods
- Hybrid QM/MM methods
Atomistic Simulations
- Grand canonical Monte Carlo (GCMC) simulations
- Molecular dynamics simulations
Mesoscopic Modeling
- Kinetic Monte Carlo
- Coarse-grained adsorption models
Experimental Tools and Techniques
- Pulsed field gradient NMR diffusion measurements
- Liquid-phase batch reactor studies
- Temperature-programmed desorption
- Membrane permeation
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